By name: topological description: Topological Properties (2 sub-skills: berry-curvature, z2-invariant)
Topological Properties
Skills Index
| Skill | Description |
|---|---|
| z2-invariant | Z2 topological invariant via Wilson loops (z2pack) or parity analysis (Fu-Kane) |
| berry-curvature | Berry curvature, Chern number, and anomalous Hall conductivity |
Overview
These skills compute topological invariants and related quantities from DFT band structures. All workflows use Quantum ESPRESSO with spin-orbit coupling (SOC) as the DFT engine. Wannier90 provides smooth gauge for interpolation; z2pack and custom Python scripts compute invariants.
Common Requirements
- Fully relativistic pseudopotentials (FR-ONCV or PSlibrary
_relPPs) for SOC noncolin = .true.andlspinorb = .true.in QEpw.x- Dense k-grids for converged topological invariants
- Python packages:
numpy,matplotlib,z2pack(pip installable)